[(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid

C23H26F5N7O5S — CID 121268134

About [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid

[(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid (PubChem CID 121268134) has the molecular formula C23H26F5N7O5S and a molecular weight of 607.56 g/mol. Its IUPAC name is [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid.

Molecular Properties

• Compound Name: [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
• PubChem CID: 121268134
• Molecular Formula: C23H26F5N7O5S
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.16
• IUPAC Name: [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
• SMILES: CC1(C)C(NC(=O)O)=N[C@](C)(c2nc(NC(=O)c3cnc(OCC(F)F)cn3)ccc2F)[C@H]2CC(F)(F)CNS21O
• InChI: InChI=1S/C23H26F5N7O5S/c1-21(2)19(34-20(37)38)35-22(3,13-6-23(27,28)10-31-41(13,21)39)17-11(24)4-5-15(32-17)33-18(36)12-7-30-16(8-29-12)40-9-14(25)26/h4-5,7-8,13-14,31,39H,6,9-10H2,1-3H3,(H,34,35)(H,37,38)(H,32,33,36)/t13-,22+/m1/s1
• InChIKey: FDGGYVUYVRPGGA-DMZKTXOQSA-N
• XLogP: 3.77
• TPSA: 170.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?

The IUPAC name of [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid (CID 121268134) is [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid.

What is the SMILES notation for [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?

The canonical SMILES for [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid is CC1(C)C(NC(=O)O)=N[C@](C)(c2nc(NC(=O)c3cnc(OCC(F)F)cn3)ccc2F)[C@H]2CC(F)(F)CNS21O.

What is the InChIKey of [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?

The InChIKey is FDGGYVUYVRPGGA-DMZKTXOQSA-N. The full InChI is InChI=1S/C23H26F5N7O5S/c1-21(2)19(34-20(37)38)35-22(3,13-6-23(27,28)10-31-41(13,21)39)17-11(24)4-5-15(32-17)33-18(36)12-7-30-16(8-29-12)40-9-14(25)26/h4-5,7-8,13-14,31,39H,6,9-10H2,1-3H3,(H,34,35)(H,37,38)(H,32,33,36)/t13-,22+/m1/s1.

What are the key properties of [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?

[(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid has a molecular weight of 607.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid is sourced from PubChem (CID 121268134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).